public void TestNullPointerExceptionInGetBitFingerprint() { var printer = new AtomPairs2DFingerprinter(); IAtomContainer chlorobenzene; chlorobenzene = parser.ParseSmiles("Clc1ccccc1"); var bsfp1 = (BitSetFingerprint)printer.GetBitFingerprint(chlorobenzene); chlorobenzene = parser.ParseSmiles("c1ccccc1Cl"); var bsfp2 = (BitSetFingerprint)printer.GetBitFingerprint(chlorobenzene); }
public void TestFingerprint() { // We are going to test hexane. Hexane is a good test b/c it has 10 carbons. // Since the max distance for this fingerprint is 10, the final C-C fingerprint slot // at distance 10 should return false, while all the other C-C fingerprint slots // should return true. var printer = new AtomPairs2DFingerprinter(); var mol1 = parser.ParseSmiles("cccccccccc"); var bsfp = (BitSetFingerprint)printer.GetBitFingerprint(mol1); Assert.AreEqual(9, bsfp.Cardinality); Assert.AreEqual(true, bsfp[0]); //Distance 1 Assert.AreEqual(true, bsfp[78]); //Distance 2 Assert.AreEqual(true, bsfp[156]); //Distance 3 Assert.AreEqual(true, bsfp[234]); //Distance 4 Assert.AreEqual(true, bsfp[312]); //Distance 5 Assert.AreEqual(true, bsfp[390]); //Distance 6 Assert.AreEqual(true, bsfp[468]); //Distance 7 Assert.AreEqual(true, bsfp[546]); //Distance 8 Assert.AreEqual(true, bsfp[624]); //Distance 9 Assert.AreEqual(false, bsfp[702]); //Distance 10 }
public void TestChlorobenzene() { var printer = new AtomPairs2DFingerprinter(); var mol1 = parser.ParseSmiles("Clc1ccccc1"); var bsfp = (BitSetFingerprint)printer.GetBitFingerprint(mol1); }